[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol

C11H13BrO3 — CID 14872527

IUPAC[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
SMILESC[C@]1(c2ccc(Br)cc2)OC[C@@H](CO)O1
InChIInChI=1S/C11H13BrO3/c1-11(14-7-10(6-13)15-11)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyIQLLWQIEWGCXLG-MNOVXSKESA-N
MW273.13 g/mol
LogP2.03
Rot. Bonds2

About [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol

[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol (PubChem CID 14872527) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
PubChem CID14872527
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
SMILESC[C@]1(c2ccc(Br)cc2)OC[C@@H](CO)O1
InChIInChI=1S/C11H13BrO3/c1-11(14-7-10(6-13)15-11)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyIQLLWQIEWGCXLG-MNOVXSKESA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol (CID 14872527) is [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol is C[C@]1(c2ccc(Br)cc2)OC[C@@H](CO)O1.
What is the InChIKey of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is IQLLWQIEWGCXLG-MNOVXSKESA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(14-7-10(6-13)15-11)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol?
[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 273.13 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 14872527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).